3-amino-4-bromo-5-chloro-2-fluoro-N-propan-2-ylbenzenesulfonamide

C9H11BrClFN2O2S — CID 103077147

IUPAC3-amino-4-bromo-5-chloro-2-fluoro-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1cc(Cl)c(Br)c(N)c1F
InChIInChI=1S/C9H11BrClFN2O2S/c1-4(2)14-17(15,16)6-3-5(11)7(10)9(13)8(6)12/h3-4,14H,13H2,1-2H3
InChIKeyATCNRMFDFOESHG-UHFFFAOYSA-N
MW345.62 g/mol
LogP2.51
Rot. Bonds3

About 3-amino-4-bromo-5-chloro-2-fluoro-N-propan-2-ylbenzenesulfonamide

3-amino-4-bromo-5-chloro-2-fluoro-N-propan-2-ylbenzenesulfonamide (PubChem CID 103077147) has the molecular formula C9H11BrClFN2O2S and a molecular weight of 345.62 g/mol. Its IUPAC name is 3-amino-4-bromo-5-chloro-2-fluoro-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-bromo-5-chloro-2-fluoro-N-propan-2-ylbenzenesulfonamide
PubChem CID103077147
Molecular FormulaC9H11BrClFN2O2S
Molecular Weight345.62 g/mol
Exact Mass343.94
IUPAC Name3-amino-4-bromo-5-chloro-2-fluoro-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1cc(Cl)c(Br)c(N)c1F
InChIInChI=1S/C9H11BrClFN2O2S/c1-4(2)14-17(15,16)6-3-5(11)7(10)9(13)8(6)12/h3-4,14H,13H2,1-2H3
InChIKeyATCNRMFDFOESHG-UHFFFAOYSA-N
XLogP2.51
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.62
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-5-chloro-2-fluoro-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 3-amino-4-bromo-5-chloro-2-fluoro-N-propan-2-ylbenzenesulfonamide (CID 103077147) is 3-amino-4-bromo-5-chloro-2-fluoro-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 3-amino-4-bromo-5-chloro-2-fluoro-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 3-amino-4-bromo-5-chloro-2-fluoro-N-propan-2-ylbenzenesulfonamide is CC(C)NS(=O)(=O)c1cc(Cl)c(Br)c(N)c1F.
What is the InChIKey of 3-amino-4-bromo-5-chloro-2-fluoro-N-propan-2-ylbenzenesulfonamide?
The InChIKey is ATCNRMFDFOESHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrClFN2O2S/c1-4(2)14-17(15,16)6-3-5(11)7(10)9(13)8(6)12/h3-4,14H,13H2,1-2H3.
What are the key properties of 3-amino-4-bromo-5-chloro-2-fluoro-N-propan-2-ylbenzenesulfonamide?
3-amino-4-bromo-5-chloro-2-fluoro-N-propan-2-ylbenzenesulfonamide has a molecular weight of 345.62 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-5-chloro-2-fluoro-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 103077147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).